Chemoinformaics analysis of Parvifuran
Molecular Weight | 254.285 | nRot | 2 |
Heavy Atom Molecular Weight | 240.173 | nRig | 16 |
Exact Molecular Weight | 254.094 | nRing | 3 |
Solubility: LogS | -5.027 | nHRing | 1 |
Solubility: LogP | 4.182 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 38.4611 |
nHD | 1 | BPOL | 17.5169 |
QED | 0.748 |
Synth | 1.981 |
Natural Product Likeliness | 0.595 |
NR-PPAR-gamma | 0.479 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.279 |
Pgp-sub | 0.891 |
HIA | 0.005 |
CACO-2 | -4.833 |
MDCK | 0.0000198 |
BBB | 0.085 |
PPB | 0.984697 |
VDSS | 0.62 |
FU | 0.0190227 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.892 |
CYP2c19-sub | 0.122 |
CYP2c9-inh | 0.674 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.845 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.654 |
CYP3a4-sub | 0.264 |
CL | 9.366 |
T12 | 0.512 |
hERG | 0.014 |
Ames | 0.507 |
ROA | 0.132 |
SkinSen | 0.557 |
Carcinogencity | 0.487 |
EI | 0.93 |
Respiratory | 0.484 |
NR-Aromatase | 0.886 |
Antiviral | Yes |
Prediction | 0.764874 |